Abstract
The electronic band structures for zinc-blende and wurtzite CdS are calculated within the local-density approximation with the use of first-principles pseudopotentials. Incorporating the state into the valence band improves substantially the main-valence-band width, and yields valence-band features in good agreement with experiment. The maximum effect of the band occurs at for zinc-blende CdS and at , for wurtzite CdS. We find that the local-density approximation does not predict accurately the position of localized Cd state.
- Received 23 May 1983
DOI:https://doi.org/10.1103/PhysRevB.28.4736
©1983 American Physical Society